John M. Herbert

Research.com Recognitions

• 2010 - Fellow of Alfred P. Sloan Foundation

Overview

Best Publications

• Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

  Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert

  3241
  Citations

• Advances in methods and algorithms in a modern quantum chemistry program package

  Yihan Shao;Laszlo Fusti Molnar;Yousung Jung;Jörg Kussmann

  3150
  Citations

• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

  Evgeny Epifanovsky;Andrew T.B. Gilbert;Andrew T.B. Gilbert;Xintian Feng;Xintian Feng;Joonho Lee

  1230
  Citations

• A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

  Mary A. Rohrdanz;Katie M. Martins;John M. Herbert

  972
  Citations

• Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.

  Mary A. Rohrdanz;John M. Herbert

  406
  Citations

• A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approach.

  Adrian W. Lange;John M. Herbert

  259
  Citations

• A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory.

  Ryan M. Richard;John M. Herbert

  250
  Citations

• The Hydrated Electron

  John M Herbert;Marc P Coons

  215
  Citations

• Both Intra-and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1ππ* Excitonic Bright States

  Adrian W. Lange;John M. Herbert

  211
  Citations

• Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

  Adrian W. Lange;Mary A. Rohrdanz;John M. Herbert

  203
  Citations

• Time-Dependent Density-Functional Description of the (1)La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

  Ryan M. Richard;John M. Herbert

  192
  Citations

• Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal of Electronic Structure Methods, with Application to (H2O)20- and (H2O)24-

  John M. Herbert;Martin Head-Gordon

  174
  Citations

• Dielectric continuum methods for quantum chemistry

  John M. Herbert

  174
  Citations

• Fantasy versus reality in fragment-based quantum chemistry.

  John M Herbert

  166
  Citations

• Reinterpreting π-stacking

  Kevin Carter-Fenk;John M Herbert

  156
  Citations

• Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces

  Adrian W. Lange;John M. Herbert

  149
  Citations

• Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.

  Jan-Michael Mewes;Zhi-Qiang You;Michael Wormit;Thomas Kriesche

  148
  Citations

• Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene

  Adrian F. Morrison;John M. Herbert

  142
  Citations

• Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

  Debashree Ghosh;Dmytro Kosenkov;Vitalii Vanovschi;Christopher F. Williams

  140
  Citations

• Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3

  Saswata Dasgupta;John M. Herbert

  140
  Citations

• A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum.

  Leif D. Jacobson;John M. Herbert

  125
  Citations

• Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation

  John M. Herbert;Martin Head-Gordon

  121
  Citations